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最后发表
[
热点
]
博士读完未来一定会好吗
stryry
2025-12-18
刚刚
[
Vasp&Me
]
[已完结]
怎樣的表面需要耦極矩修正?
(4/1046)
joyce79928
2014-03-29
2014-04-10 13:52:36
by
joyce79928
[
Vasp&Me
]
[已完结]
杂化泛函计算不写入wavecar
(9/2120)
yanzilai
2014-03-20
2014-04-10 12:01:03
by
mecarlos
[
Abinit
]
[已完结]
abinit 如何用剪刀差修正静态非线性响应?
(0/569)
肖瑞春
2014-04-10
2014-04-10 11:23:02
by
肖瑞春
[
Vasp&Me
]
[已完结]
如何解读OUTCAR中偶极修正的信息?
(5/1526)
cenwanglai
2011-06-24
2014-04-10 10:50:38
by
joyce79928
[
其他
]
[已完结]
yambo安装make时出错。。
(1/2073)
miaozhang
2011-11-06
2014-04-10 06:32:42
by
lchchl
[
Abinit
]
[已完结]
fhi格式赝势文件的信息
(2/1024)
rjj09
2013-11-23
2014-04-09 21:51:05
by
放开那位大娘
[
Vasp&Me
]
[已完结]
用vasp计算差分电荷密度的问题请教
(2/2554)
lianjiak
2014-04-09
2014-04-09 21:44:50
by
lianjiak
[
热点前沿
]
[已完结]
MS软件打开提示错误,没出现过!
(8/1358)
lq6865387
2014-04-05
2014-04-09 19:36:45
by
zxcheat
[
Vasp&Me
]
[已完结]
DFT+U总能变化
(2/1098)
c_chi
2014-04-09
2014-04-09 17:31:26
by
王凯0370
[
MS
]
[已完结]
MS中想让一个键旋转90度。
(1/963)
huzi2359
2014-04-04
2014-04-09 16:25:20
by
zhangdy
[
MS
]
[已完结]
薄膜建立的问题
(5/808)
shixiuyang
2014-04-07
2014-04-09 15:54:26
by
zique
[
Vasp&Me
]
[已完结]
第一次用VASP,学了几天了,怎么用脚本来找合适的ENCUT,按照说明说总是出错
(5/1026)
linda19918
2014-03-27
2014-04-09 15:47:39
by
magicmonk
[
Abinit
]
[已完结]
拓扑绝缘体
(2/774)
国花1989
2013-11-06
2014-04-09 14:45:07
by
国花1989
[
Vasp&Me
]
[已完结]
VASP优化的键角如何查看
(7/2291)
xzz1007
2014-04-08
2014-04-09 14:43:39
by
xzz1007
[
热点前沿
]
[已完结]
Alpha spin orbitals 和Beta spin orbitals
(0/742)
xllifan
2014-04-09
2014-04-09 06:05:09
by
xllifan
[
Vasp&Me
]
[已完结]
用VASP怎么样计算SnO和SnO2的形成焓呢??
(3/1019)
hjl89
2014-01-17
2014-04-08 14:26:53
by
Djing989228
[
MS
]
[已完结]
[关贴]
急求三聚相g-C3N4的CIF文件
(0/3541)
yjchemwang
2014-04-08
2014-04-08 13:18:01
by
yjchemwang
[
MS
]
[已完结]
建模……
(2/675)
huzi2359
2014-04-07
2014-04-08 11:19:17
by
huzi2359
[
MS
]
[已完结]
ms7.0安装完进入的时候直接停止运行是什么问题啊?
(0/680)
snoewin
2014-04-08
2014-04-08 11:03:16
by
snoewin
[
Abinit
]
[已完结]
abini 计算总能抽样K点网格的收敛,有疑问请教!!!
(1/418)
zbo007
2014-04-06
2014-04-08 10:51:01
by
zique
[
热点前沿
]
[已完结]
Eg和ΔEg的不同
(4/1356)
前沿材料
2014-04-06
2014-04-08 07:04:51
by
userhung
[
MS
]
[已完结]
硅基磷灰石能带计算求助
(0/320)
迷茫小白兔
2014-04-07
2014-04-07 22:44:28
by
迷茫小白兔
[
Vasp&Me
]
[已完结]
POTIM的含义
(1/1199)
问天麦饼
2014-03-28
2014-04-07 21:59:44
by
liusj0228
[
Vasp&Me
]
[已完结]
请教矩阵对角化问题
(3/894)
nature617
2014-04-07
2014-04-07 21:13:52
by
nature617
[
Vasp&Me
]
[已完结]
我这个结构什么时候能够收敛?
(
1
2
)
(12/1537)
mengfc
2012-09-22
2014-04-07 11:08:47
by
cuicui2397
[
Siesta&
]
[已完结]
siesta声子计算问题
(3/901)
ingkongyiye
2014-04-04
2014-04-06 14:59:51
by
chuanghua304
[
Vasp&Me
]
[已完结]
真空层厚度在vasp中哪个文件设置?
(8/3399)
脑壳派
2013-08-15
2014-04-06 13:00:58
by
linda19918
[
Vasp&Me
]
[已完结]
vasp 中 NELECT的设置
(5/4082)
xiaoluoj
2012-05-30
2014-04-06 07:08:37
by
nfsex
[
MS
]
[已完结]
MS无法运行
(2/293)
dreamer2013
2014-04-05
2014-04-05 21:07:35
by
lq6865387
[
Vasp&Me
]
[已完结]
编译vasp的lib时就出错,求指点
(
1
2
3
)
(22/3389)
qianbj2006
2011-11-23
2014-04-05 19:45:38
by
ip0371
[
Abinit
]
[已完结]
abinit安装完成,运行不了!急急急!
(3/917)
zbo007
2014-04-03
2014-04-05 10:05:50
by
userhung
[
MS
]
[已完结]
Dmol3用task里的energy计算单点能,应该取outmol里的哪个能量?
(3/2229)
qyyos
2014-04-04
2014-04-04 21:46:31
by
liebegll
[
Vasp&Me
]
[已完结]
菜鸟求INCAR文件
(0/506)
学员ZyYqLa
2014-04-04
2014-04-04 18:34:09
by
zzw_dxj
[
MS
]
[已完结]
MS安装问题
(9/948)
xxiao288
2013-09-04
2014-04-04 15:20:14
by
jingjing1023
[
MS
]
[已完结]
MS模拟溶液体系,动力学模拟的时候分子只在原地很小的范围内运动,为什么?
(0/226)
Cherike
2014-04-04
2014-04-04 12:31:13
by
Cherike
[
Vasp&Me
]
[已完结]
计算Neutral defect的步骤
(0/345)
问天麦饼
2014-04-04
2014-04-04 12:04:08
by
问天麦饼
[
Vasp&Me
]
[已完结]
vasp编译求助
(7/2023)
intro987
2014-04-03
2014-04-04 10:55:47
by
intro987
[
Vasp&Me
]
[已完结]
关于两种材料结合面的VASP模拟
(6/1391)
sungjen
2014-03-24
2014-04-04 09:54:04
by
sungjen
[
QE(Pwsc
]
[已完结]
QE GPU14.03 编译错误
(0/1285)
xueshichuan
2014-04-03
2014-04-03 23:18:11
by
xueshichuan
[
Vasp&Me
]
[已完结]
VASP经过收敛测试之后的计算精度问题
(2/1033)
钢金术师
2014-04-03
2014-04-03 22:03:58
by
钢金术师
[
QE(Pwsc
]
[已完结]
哪里能够下载Si.vbc.UPF文件?
(5/1381)
hexin1982
2014-03-11
2014-04-03 21:20:29
by
dxcharlary
[
Vasp&Me
]
[已完结]
结构优化出错
(1/346)
零下1℃
2014-04-03
2014-04-03 20:47:14
by
jondan
[
Vasp&Me
]
[已完结]
对称性问题
(
1
2
)
(11/1777)
xj20120828
2014-04-01
2014-04-03 20:40:19
by
xj20120828
[
其他
]
[已完结]
考研选择第一性原理方向怎么样?
(8/2151)
凌云志123
2014-04-02
2014-04-03 20:10:18
by
djl2008d
[
MS
]
[已完结]
MS软件怎么实现加热,保温,降温过程
(2/895)
ahlongzh
2014-04-01
2014-04-03 15:11:49
by
ahlongzh
[
MS
]
[已完结]
计算Cu表面能,为什么不随层数增加而减少?反而逐渐增加?
(
1
2
)
(15/2350)
supermicro
2011-07-18
2014-04-03 13:29:49
by
LOST_
[
Vasp&Me
]
[已完结]
N2化学势计算 求助各位大侠
(1/2446)
lzlgcdc
2013-04-03
2014-04-03 12:38:55
by
huanghh13
[
MS
]
[已完结]
YbF3和HoF3晶体结构,cif文件
(2/207)
DANNY.SUE
2014-04-03
2014-04-03 11:16:02
by
DANNY.SUE
[
其他
]
[已完结]
武汉理工大学有哪些老师是做理论计算,求指导
(4/924)
电池乐乐
2014-04-01
2014-04-03 10:12:50
by
电池乐乐
[
MS
]
[已完结]
碳纳米管中吸附位的问题
(1/468)
小虫_sang
2014-04-01
2014-04-03 10:00:39
by
小虫_sang
[
Vasp&Me
]
[已完结]
vasp计算电荷密度图KPOINTS设置
(1/942)
jiangge122
2014-04-02
2014-04-03 09:44:02
by
hn19870519
[
MS
]
[已完结]
dmol3界面的参数怎么设置啊,以及几何优化的问题
(2/2397)
qiaotang
2014-04-02
2014-04-02 23:18:02
by
卡开发发
[
MS
]
[已完结]
如何让计算离子从晶体内部扩散到表面的能量?
(
1
2
)
(14/2597)
1164028932
2014-03-16
2014-04-02 23:00:36
by
卡开发发
[
MS
]
[已完结]
CNT建模问题
(2/549)
小虫_sang
2014-04-02
2014-04-02 21:04:52
by
小虫_sang
[
Vasp&Me
]
[已完结]
B3LYP
(0/232)
wangjiang12
2014-04-02
2014-04-02 17:07:48
by
wangjiang12
[
MS
]
[已完结]
关于吸收谱与电子结构的关系!
(0/403)
西北偏北1092
2014-04-02
2014-04-02 16:52:08
by
西北偏北1092
[
热点前沿
]
[已完结]
关于合金结构表面建模问题
(6/861)
voleyes
2013-07-21
2014-04-02 11:07:47
by
767550995
[
MS
]
[已完结]
有人研究硅表面吗
(0/146)
sungjen
2014-04-02
2014-04-02 10:47:39
by
sungjen
[
MS
]
[已完结]
关于放团簇的盒子的边长取多少合适的问题!
(5/639)
小小鑫000
2014-04-01
2014-04-02 09:11:46
by
aaq2800
[
MS
]
[已完结]
禁带宽度
(3/483)
shixiuyang
2014-03-31
2014-04-02 09:05:53
by
shixiuyang
[
Vasp&Me
]
[已完结]
planar average charge density
(
1
2
)
(11/2912)
xiaoboy185
2011-10-14
2014-04-02 08:57:38
by
fyuewen
[
Vasp&Me
]
[已完结]
vasp 的NPT MD的有关问题
(1/2821)
wangjiang12
2014-04-01
2014-04-02 08:21:12
by
嗨王and娜娜
[
MS
]
[已完结]
MS中建立气体分子模型
(2/2039)
竹海烂漫
2014-04-01
2014-04-02 08:16:56
by
嗨王and娜娜
[
QE(Pwsc
]
[已完结]
QuantumEspresso能做GW计算吗?
(
1
2
)
(10/3019)
lchchl
2014-03-28
2014-04-01 22:30:46
by
liqizuiyang
[
MS
]
[已完结]
U值对晶胞参数的影响的研究
(6/1411)
yangyangwlhx
2014-03-31
2014-04-01 20:22:31
by
卡开发发
[
Vasp&Me
]
[已完结]
有没有中南大学江勇教授的学生
(0/2661)
sungjen
2014-04-01
2014-04-01 19:58:11
by
sungjen
[
MS
]
[已完结]
关于MS构建不同材料的不同指数界面
(1/517)
sungjen
2014-03-28
2014-04-01 17:38:49
by
sungjen
[
Vasp&Me
]
[已完结]
vasp INCAR file 中,各参数设置的顺序没有特殊要求吧?
(3/564)
fangyongxinxi
2011-11-17
2014-04-01 17:24:18
by
葵cc_
[
MS
]
[已完结]
请教关于LST/QST的问题
(1/1295)
gong_107
2014-04-01
2014-04-01 16:50:46
by
liebegll
[
热点前沿
]
[已完结]
关于pt表面的吸附问题
(5/1624)
dongabcde
2014-03-31
2014-04-01 16:37:45
by
dongabcde
[
MS
]
[已完结]
castep加U结构优化失败 请前辈指点
(5/1174)
yangyangwlhx
2014-03-19
2014-04-01 16:00:41
by
yangyangwlhx
[
MS
]
[已完结]
计算能带结构,高对称点的选择
(
1
2
)
(14/2690)
yangyangwlhx
2014-03-28
2014-04-01 16:00:07
by
yangyangwlhx
[
其他
]
[已完结]
Origin作图求助
(0/272)
泽润东方
2014-04-01
2014-04-01 14:33:00
by
泽润东方
[
Wien2k&
]
[已完结]
wien2k 新手求助,commond not found
(1/532)
renzhi2010
2014-02-10
2014-04-01 11:08:33
by
200909140505
[
MS
]
[已完结]
求助大神,谁有孔雀石的原子坐标问题二,我用分子力场对Al2O3进行分子优化
(0/116)
guo535388
2014-04-01
2014-04-01 10:53:31
by
guo535388
[
MS
]
[已完结]
如何使用MS建立奥氏体晶体结构?
(0/603)
xsyhouyang
2014-04-01
2014-04-01 09:48:30
by
xsyhouyang
[
MS
]
[已完结]
effective core potential计算铝的氢化物的结构参数
(4/524)
MDeFF2012
2014-03-31
2014-04-01 09:26:12
by
卡开发发
[
Vasp&Me
]
[已完结]
有关晶格常数的问题
(1/362)
钢金术师
2014-03-30
2014-03-31 18:50:25
by
钢金术师
[
Abinit
]
[已完结]
abinit计算结果,单位换算求助!!!
(1/608)
zbo007
2014-03-31
2014-03-31 17:57:15
by
stractor
[
其他
]
[已完结]
怎么算材料的功函数和发射电流
(2/663)
lxf小默
2014-03-28
2014-03-31 17:03:39
by
lxf小默
[
MS
]
[已完结]
请问用MS中CASTEP计算弹性常数,可以加压力和改变温度吗?
(6/1669)
yifanxiaoyu
2014-03-27
2014-03-31 14:43:24
by
yifanxiaoyu
[
MS
]
[已完结]
AlO1.2的生成焓怎么计算,主要是下标不是整数,求指导!
(0/404)
真诚学者
2014-03-31
2014-03-31 13:46:00
by
真诚学者
[
MS
]
[已完结]
CASTEP里的高斯能带展宽值在哪设置?我怎么找不到
(3/789)
ansysabaqus
2014-03-29
2014-03-31 13:14:40
by
卡开发发
[
Vasp&Me
]
[已完结]
如何用VASP进行B3LYP计算
(0/1696)
wangjiang12
2014-03-31
2014-03-31 12:47:09
by
wangjiang12
[
MS
]
[已完结]
谁知道Hf3N4的尖晶石结构怎么建立啊?坐标和晶格常数等参数都是多少啊?
(0/552)
huanghh13
2014-03-31
2014-03-31 10:02:30
by
huanghh13
[
MS
]
[已完结]
请问MS画晶体图 添加原子时 怎么确定原子的a b c值?
(7/2336)
yearn1988
2011-06-13
2014-03-31 07:23:25
by
xzy401633
[
QE(Pwsc
]
[已完结]
自旋多样性和frequency analysis
(0/357)
骑英奔腾
2014-03-30
2014-03-30 21:52:52
by
骑英奔腾
[
Vasp&Me
]
[已完结]
[关贴]
阅读文献中的single atom和isolated atom有什么区别??
(7/847)
purplesdd
2014-03-26
2014-03-30 19:55:18
by
purplesdd
[
MS
]
[已完结]
掺杂问题
(0/444)
Madlife
2014-03-30
2014-03-30 16:30:42
by
Madlife
[
QE(Pwsc
]
[已完结]
pwscf4.3.2画能带图
(
1
2
)
(14/3285)
lbbz323
2011-11-02
2014-03-30 14:47:05
by
firefly91
[
热点前沿
]
[已完结]
请问如何画出这样的电子密度图?谢谢
(8/2233)
xiaobin827
2014-03-23
2014-03-30 14:23:28
by
梦断狮城
[
Vasp&Me
]
[已完结]
dftb+紧束缚近似方法计算适合于计算什么
(0/1598)
wangjiang12
2014-03-30
2014-03-30 13:02:24
by
wangjiang12
[
MS
]
[已完结]
带隙修正、xRD精修都是为了和实验结果相符合
(0/236)
烁烁88
2014-03-29
2014-03-29 21:11:39
by
烁烁88
[
Vasp&Me
]
[已完结]
晶格常数优化时,POSCAR里的应该怎么改啊
(1/1508)
人人余yan
2014-03-29
2014-03-29 19:47:52
by
人人余yan
[
其他
]
[已完结]
DFTB+能实现加压结构优化吗?
(2/492)
wangjiang12
2014-03-29
2014-03-29 18:21:37
by
wangjiang12
[
Vasp&Me
]
[已完结]
请问有谁画过这种效果的Graphene Brillouin Zone?用的是啥工具?
(0/286)
chuanghua304
2014-03-29
2014-03-29 14:29:25
by
chuanghua304
[
QE(Pwsc
]
[已完结]
QE_GPU加速的使用范围
(1/1267)
xueshichuan
2014-03-24
2014-03-29 14:07:10
by
goldxmc
[
其他
]
[已完结]
通过热运输性质原理模拟得到的材料比热是否已经考虑了相变问题
(0/292)
月夜之光
2014-03-29
2014-03-29 12:55:24
by
月夜之光
[
MS
]
[已完结]
Label "calculate_hirshfeld" not in keyword list
(1/525)
pingping6396
2013-05-26
2014-03-29 11:00:19
by
lll0413
22598
139/226
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